#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:26:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560024
loop_
_publ_author_name
'Litle, Elishua D.'
'Wilkins, Lewis C.'
'Gabbaï, François P.'
_publ_section_title
;
 Ligand-enforced intimacy between a gold cation and a carbenium ion:
 impact on stability and reactivity
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D0SC05777K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C35 H34 N2 P, C F3 O3 S'
_chemical_formula_sum            'C36 H34 F3 N2 O3 P S'
_chemical_formula_weight         662.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.000(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0775(9)
_cell_length_b                   19.2817(16)
_cell_length_c                   15.3042(13)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.17
_cell_volume                     3171.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73823
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.7008.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²+3.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5265
_reflns_number_total             7019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05777k2.cif
_cod_data_source_block           eli73_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560018--1560030.cif.'
_cod_database_code               1560024
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C24(H24), C14(H14), C31(H31), C25(H25), C22(H22), C12(H12), C30(H30),
 C27(H27), C8(H8), C18(H18), C3(H3), C15(H15), C11(H11), C4(H4), C10(H10),
 C28(H28), C9(H9), C17(H17), C16(H16), C5(H5)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35247(5) 0.66943(3) 0.30903(4) 0.01865(13) Uani 1 1 d . . . . .
S1 S 0.04574(6) 0.39267(3) 0.25618(4) 0.02916(15) Uani 1 1 d . . . . .
F3 F -0.09925(15) 0.46224(8) 0.33666(11) 0.0439(4) Uani 1 1 d . . . . .
F1 F 0.01815(18) 0.52618(9) 0.27801(13) 0.0556(5) Uani 1 1 d . . . . .
O3 O 0.02516(19) 0.33429(9) 0.30903(13) 0.0385(5) Uani 1 1 d . . . . .
F2 F 0.09294(18) 0.46996(11) 0.40077(13) 0.0689(6) Uani 1 1 d . . . . .
O1 O 0.17319(19) 0.40378(11) 0.25389(16) 0.0510(6) Uani 1 1 d . . . . .
O2 O -0.0447(2) 0.40106(12) 0.17271(13) 0.0517(6) Uani 1 1 d . . . . .
N1 N -0.06720(18) 0.67693(12) 0.39888(14) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.7194(2) 0.90080(12) 0.59603(15) 0.0353(5) Uani 1 1 d . . . . .
C13 C 0.3960(2) 0.75803(11) 0.29690(14) 0.0197(4) Uani 1 1 d . . . . .
C26 C 0.5246(2) 0.71006(12) 0.53954(14) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.2695(2) 0.63516(12) 0.20252(14) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.2616(2) 0.66152(11) 0.38973(14) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.3220(2) 0.64710(11) 0.47909(14) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.5240(2) 0.60495(11) 0.44522(15) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.5554(2) 0.59232(12) 0.29359(16) 0.0244(5) Uani 1 1 d . . . . .
H6 H 0.5294 0.6019 0.2310 0.029 Uiso 1 1 calc R . . . .
C1 C 0.4878(2) 0.61850(11) 0.35252(15) 0.0217(5) Uani 1 1 d . . . . .
C24 C 0.1214(2) 0.65690(12) 0.51513(15) 0.0240(5) Uani 1 1 d . . . . .
H24 H 0.0748 0.6564 0.5597 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3122(2) 0.81161(12) 0.30014(15) 0.0231(5) Uani 1 1 d . . . . .
H14 H 0.2307 0.8015 0.3062 0.028 Uiso 1 1 calc R . . . .
C31 C 0.4633(2) 0.77301(13) 0.52136(15) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.3763 0.7731 0.4952 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2476(2) 0.64524(12) 0.54040(15) 0.0234(5) Uani 1 1 d . . . . .
H25 H 0.2852 0.6356 0.6018 0.028 Uiso 1 1 calc R . . . .
C22 C 0.1333(2) 0.67210(12) 0.36200(15) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.0957 0.6811 0.3004 0.027 Uiso 1 1 calc R . . . .
C23 C 0.0598(2) 0.66953(12) 0.42472(15) 0.0238(5) Uani 1 1 d . . . . .
C12 C 0.2289(2) 0.67815(13) 0.12814(15) 0.0267(5) Uani 1 1 d . . . . .
H12 H 0.2461 0.7265 0.1327 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4616(2) 0.63962(12) 0.51201(15) 0.0224(5) Uani 1 1 d . . . . .
H19 H 0.4779 0.6099 0.5672 0.027 Uiso 1 1 calc R . . . .
C30 C 0.5254(2) 0.83606(13) 0.54023(15) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.4802 0.8782 0.5274 0.032 Uiso 1 1 calc R . . . .
C27 C 0.6512(2) 0.71238(13) 0.58181(15) 0.0268(5) Uani 1 1 d . . . . .
H27 H 0.6952 0.6702 0.5983 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2432(2) 0.56428(13) 0.19629(15) 0.0263(5) Uani 1 1 d . . . . .
H8 H 0.2703 0.5352 0.2474 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5146(2) 0.77312(13) 0.28631(16) 0.0279(5) Uani 1 1 d . . . . .
H18 H 0.5709 0.7366 0.2829 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6264(2) 0.56120(12) 0.47596(16) 0.0268(5) Uani 1 1 d . . . . .
H3 H 0.6501 0.5488 0.5378 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3493(2) 0.87944(12) 0.29435(16) 0.0273(5) Uani 1 1 d . . . . .
H15 H 0.2929 0.9162 0.2966 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1630(2) 0.64974(14) 0.04719(16) 0.0297(5) Uani 1 1 d . . . . .
H11 H 0.1354 0.6787 -0.0040 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6937(2) 0.53584(12) 0.41761(17) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.7635 0.5068 0.4401 0.035 Uiso 1 1 calc R . . . .
C29 C 0.6532(2) 0.83793(13) 0.57773(15) 0.0282(5) Uani 1 1 d . . . . .
C10 C 0.1376(2) 0.57940(14) 0.04091(16) 0.0294(5) Uani 1 1 d . . . . .
H10 H 0.0927 0.5603 -0.0147 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7138(2) 0.77448(14) 0.60010(16) 0.0289(5) Uani 1 1 d . . . . .
H28 H 0.8001 0.7742 0.6286 0.035 Uiso 1 1 calc R . . . .
C9 C 0.1774(2) 0.53657(14) 0.11536(16) 0.0318(6) Uani 1 1 d . . . . .
H9 H 0.1595 0.4883 0.1107 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5502(2) 0.84172(13) 0.28068(17) 0.0313(5) Uani 1 1 d . . . . .
H17 H 0.6311 0.8523 0.2737 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4678(2) 0.89443(13) 0.28530(16) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.4925 0.9414 0.2822 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6607(2) 0.55218(13) 0.32688(16) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.7095 0.5361 0.2878 0.034 Uiso 1 1 calc R . . . .
C36 C 0.0134(2) 0.46646(14) 0.32093(17) 0.0322(6) Uani 1 1 d . . . . .
C33 C -0.1345(2) 0.69959(16) 0.46364(18) 0.0374(6) Uani 1 1 d . . . . .
H33A H -0.1125 0.6700 0.5172 0.056 Uiso 1 1 calc GR . . . .
H33B H -0.2241 0.6963 0.4369 0.056 Uiso 1 1 calc GR . . . .
H33C H -0.1125 0.7478 0.4807 0.056 Uiso 1 1 calc GR . . . .
C32 C -0.1244(2) 0.69294(16) 0.30559(17) 0.0356(6) Uani 1 1 d . . . . .
H32A H -0.0958 0.7385 0.2906 0.053 Uiso 1 1 calc GR . . . .
H32B H -0.2151 0.6936 0.2964 0.053 Uiso 1 1 calc GR . . . .
H32C H -0.1010 0.6576 0.2667 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.6526(3) 0.96318(15) 0.5619(2) 0.0440(7) Uani 1 1 d . . . . .
H34A H 0.6256 0.9606 0.4960 0.066 Uiso 1 1 calc GR . . . .
H34B H 0.7071 1.0034 0.5792 0.066 Uiso 1 1 calc GR . . . .
H34C H 0.5796 0.9678 0.5871 0.066 Uiso 1 1 calc GR . . . .
C35 C 0.8456(3) 0.90084(17) 0.5812(2) 0.0444(7) Uani 1 1 d . . . . .
H35A H 0.8940 0.8630 0.6157 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.8860 0.9452 0.6010 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.8409 0.8942 0.5169 0.067 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 C13 110.36(10) . . ?
C21 P1 C13 111.36(10) . . ?
C21 P1 C7 110.36(10) . . ?
C21 P1 C1 105.05(10) . . ?
C1 P1 C13 109.90(10) . . ?
C1 P1 C7 109.67(10) . . ?
O3 S1 O1 114.92(12) . . ?
O3 S1 C36 103.14(11) . . ?
O1 S1 C36 102.77(13) . . ?
O2 S1 O3 114.81(13) . . ?
O2 S1 O1 116.21(13) . . ?
O2 S1 C36 102.16(12) . . ?
C23 N1 C33 119.8(2) . . ?
C23 N1 C32 118.65(19) . . ?
C33 N1 C32 115.9(2) . . ?
C29 N2 C34 116.6(2) . . ?
C29 N2 C35 116.0(2) . . ?
C34 N2 C35 111.6(2) . . ?
C14 C13 P1 120.15(16) . . ?
C18 C13 P1 119.66(17) . . ?
C18 C13 C14 120.2(2) . . ?
C31 C26 C19 123.4(2) . . ?
C31 C26 C27 117.0(2) . . ?
C27 C26 C19 119.6(2) . . ?
C12 C7 P1 121.14(18) . . ?
C12 C7 C8 120.4(2) . . ?
C8 C7 P1 118.41(17) . . ?
C20 C21 P1 118.66(16) . . ?
C22 C21 P1 118.81(16) . . ?
C22 C21 C20 122.50(19) . . ?
C21 C20 C19 123.60(19) . . ?
C25 C20 C21 116.4(2) . . ?
C25 C20 C19 119.84(19) . . ?
C1 C2 C19 122.18(19) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 C19 120.1(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.8(2) . . ?
C2 C1 P1 119.35(17) . . ?
C6 C1 P1 119.44(17) . . ?
C6 C1 C2 121.2(2) . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C26 C31 H31 119.0 . . ?
C26 C31 C30 122.0(2) . . ?
C30 C31 H31 119.0 . . ?
C20 C25 H25 118.9 . . ?
C24 C25 C20 122.3(2) . . ?
C24 C25 H25 118.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
N1 C23 C24 121.4(2) . . ?
N1 C23 C22 121.6(2) . . ?
C22 C23 C24 117.1(2) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C26 C19 H19 107.3 . . ?
C20 C19 C26 111.51(18) . . ?
C20 C19 C2 114.36(18) . . ?
C20 C19 H19 107.3 . . ?
C2 C19 C26 108.79(18) . . ?
C2 C19 H19 107.3 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C30 C29 N2 122.2(2) . . ?
C30 C29 C28 117.3(2) . . ?
C28 C29 N2 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
F3 C36 S1 111.60(18) . . ?
F3 C36 F1 107.0(2) . . ?
F1 C36 S1 111.77(18) . . ?
F2 C36 S1 111.58(18) . . ?
F2 C36 F3 106.3(2) . . ?
F2 C36 F1 108.3(2) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.797(2) . ?
P1 C7 1.793(2) . ?
P1 C21 1.778(2) . ?
P1 C1 1.781(2) . ?
S1 O3 1.4362(18) . ?
S1 O1 1.437(2) . ?
S1 O2 1.429(2) . ?
S1 C36 1.818(3) . ?
F3 C36 1.329(3) . ?
F1 C36 1.333(3) . ?
F2 C36 1.324(3) . ?
N1 C23 1.373(3) . ?
N1 C33 1.444(3) . ?
N1 C32 1.448(3) . ?
N2 C29 1.410(3) . ?
N2 C34 1.442(4) . ?
N2 C35 1.469(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.393(3) . ?
C26 C31 1.386(3) . ?
C26 C19 1.539(3) . ?
C26 C27 1.396(3) . ?
C7 C12 1.392(3) . ?
C7 C8 1.396(3) . ?
C21 C20 1.397(3) . ?
C21 C22 1.397(3) . ?
C20 C25 1.391(3) . ?
C20 C19 1.513(3) . ?
C2 C1 1.402(3) . ?
C2 C19 1.521(3) . ?
C2 C3 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(3) . ?
C6 C5 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C24 C23 1.408(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.392(3) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.402(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C19 H19 1.0000 . ?
C30 H30 0.9500 . ?
C30 C29 1.393(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C29 C28 1.398(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(4) . ?
C28 H28 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C13 C14 C15 177.38(17) . . . . ?
P1 C13 C18 C17 -177.32(19) . . . . ?
P1 C7 C12 C11 -178.89(18) . . . . ?
P1 C7 C8 C9 178.89(18) . . . . ?
P1 C21 C20 C25 176.56(17) . . . . ?
P1 C21 C20 C19 1.7(3) . . . . ?
P1 C21 C22 C23 -176.95(17) . . . . ?
O3 S1 C36 F3 -55.1(2) . . . . ?
O3 S1 C36 F1 -174.96(18) . . . . ?
O3 S1 C36 F2 63.6(2) . . . . ?
O1 S1 C36 F3 -174.92(18) . . . . ?
O1 S1 C36 F1 65.3(2) . . . . ?
O1 S1 C36 F2 -56.2(2) . . . . ?
O2 S1 C36 F3 64.3(2) . . . . ?
O2 S1 C36 F1 -55.5(2) . . . . ?
O2 S1 C36 F2 -177.0(2) . . . . ?
N2 C29 C28 C27 -179.2(2) . . . . ?
C13 P1 C7 C12 -10.5(2) . . . . ?
C13 P1 C7 C8 171.29(17) . . . . ?
C13 P1 C21 C20 -92.74(19) . . . . ?
C13 P1 C21 C22 85.3(2) . . . . ?
C13 P1 C1 C2 96.77(19) . . . . ?
C13 P1 C1 C6 -83.7(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C18 C17 C16 -0.2(4) . . . . ?
C26 C31 C30 C29 0.6(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C7 P1 C13 C14 85.14(19) . . . . ?
C7 P1 C13 C18 -96.3(2) . . . . ?
C7 P1 C21 C20 144.33(18) . . . . ?
C7 P1 C21 C22 -37.6(2) . . . . ?
C7 P1 C1 C2 -141.74(18) . . . . ?
C7 P1 C1 C6 37.8(2) . . . . ?
C7 C12 C11 C10 0.3(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C21 P1 C13 C14 -37.8(2) . . . . ?
C21 P1 C13 C18 140.74(19) . . . . ?
C21 P1 C7 C12 113.05(19) . . . . ?
C21 P1 C7 C8 -65.2(2) . . . . ?
C21 P1 C1 C2 -23.1(2) . . . . ?
C21 P1 C1 C6 156.37(18) . . . . ?
C21 C20 C25 C24 0.0(3) . . . . ?
C21 C20 C19 C26 87.6(3) . . . . ?
C21 C20 C19 C2 -36.4(3) . . . . ?
C21 C22 C23 N1 -177.3(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C1 P1 C13 C14 -153.79(18) . . . . ?
C1 P1 C13 C18 24.8(2) . . . . ?
C1 P1 C7 C12 -131.68(18) . . . . ?
C1 P1 C7 C8 50.1(2) . . . . ?
C1 P1 C21 C20 26.2(2) . . . . ?
C1 P1 C21 C22 -155.78(18) . . . . ?
C1 C2 C19 C26 -85.8(2) . . . . ?
C1 C2 C19 C20 39.6(3) . . . . ?
C1 C2 C3 C4 3.9(3) . . . . ?
C1 C6 C5 C4 3.2(3) . . . . ?
C14 C13 C18 C17 1.2(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C31 C26 C19 C20 -10.5(3) . . . . ?
C31 C26 C19 C2 116.6(2) . . . . ?
C31 C26 C27 C28 -3.5(3) . . . . ?
C31 C30 C29 N2 178.7(2) . . . . ?
C31 C30 C29 C28 -3.6(3) . . . . ?
C25 C20 C19 C26 -87.1(2) . . . . ?
C25 C20 C19 C2 148.9(2) . . . . ?
C25 C24 C23 N1 176.0(2) . . . . ?
C25 C24 C23 C22 -2.2(3) . . . . ?
C22 C21 C20 C25 -1.4(3) . . . . ?
C22 C21 C20 C19 -176.2(2) . . . . ?
C23 C24 C25 C20 1.8(4) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C19 C26 C31 C30 -174.4(2) . . . . ?
C19 C26 C27 C28 174.0(2) . . . . ?
C19 C20 C25 C24 175.1(2) . . . . ?
C19 C2 C1 P1 -7.9(3) . . . . ?
C19 C2 C1 C6 172.6(2) . . . . ?
C19 C2 C3 C4 -172.2(2) . . . . ?
C30 C29 C28 C27 3.2(3) . . . . ?
C27 C26 C31 C30 3.0(3) . . . . ?
C27 C26 C19 C20 172.25(19) . . . . ?
C27 C26 C19 C2 -60.7(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C18 C17 C16 C15 -0.8(4) . . . . ?
C3 C2 C1 P1 176.16(17) . . . . ?
C3 C2 C1 C6 -3.3(3) . . . . ?
C3 C2 C19 C26 90.1(2) . . . . ?
C3 C2 C19 C20 -144.5(2) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C11 C10 C9 C8 -0.2(4) . . . . ?
C5 C6 C1 P1 -179.63(18) . . . . ?
C5 C6 C1 C2 -0.1(3) . . . . ?
C33 N1 C23 C24 24.9(4) . . . . ?
C33 N1 C23 C22 -157.0(2) . . . . ?
C32 N1 C23 C24 177.3(2) . . . . ?
C32 N1 C23 C22 -4.7(4) . . . . ?
C34 N2 C29 C30 -9.0(3) . . . . ?
C34 N2 C29 C28 173.4(2) . . . . ?
C35 N2 C29 C30 -143.6(2) . . . . ?
C35 N2 C29 C28 38.8(3) . . . . ?
